166341
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
    3.2743   -0.2335   -0.6457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -0.2248    1.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    2.2998    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    1.0872    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    2.0833   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.6412    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    0.8883   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.6150    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    0.6886   -1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -1.0853   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177   -0.4762   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4510   -2.3522   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -1.4367   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218   -1.2646    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4252    2.5483    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    3.1677    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    0.2531    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    1.3523    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.9584   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.9891   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    1.4527   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.4133   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -0.0341   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    1.0458    0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146   -1.4159    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648   -0.4090    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959    1.6069   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.5172   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -0.2983   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -1.2770   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.3958   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8447   -0.5933   -2.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0094   -2.1875    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -3.1688    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1594   -2.6700   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.7136   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -2.2549   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0345   -2.1572    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166341

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
13
12
37
76
53
20
101
94
30
98
86
21
79
11
65
81
9
7
16
99
45
22
54
28
95
83
100
71
93
17
56
40
60
52
90
14
97
73
55
92
61
72
8
10
91
18
68
41
34
31
32
59
38
44
75
70
67
2
84
25
42
80
19
62
49
27
88
4
46
5
57
85
58
63
6
103
48
24
36
89
50
64
23
3
77
51
39
74
29
82
43
78
96
35
47
33
102
15
26
66
87

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
11 0.28
13 0.34
14 0.45
2 -0.57
38 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
000289C50000000D

>  <PUBCHEM_MMFF94_ENERGY>
5.2872

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18260548922256212925
10730089 43 11959193882170364923
11159736 12 18187368713781588175
13083527 12 18340767130223968876
13828863 39 14548161233703240434
14178342 30 17986408693225078181
1420 369 18410579478615446599
14251751 18 18334287700112300951
14251752 14 17822005386077672765
14251764 38 10661335815753022699
14341114 328 13614522969871277999
14848178 5 18333728022496808107
15342168 16 9367080917557722563
19107657 9 9943522964624574053
20621476 51 17898002435082091146
20621476 78 17531234024720268410
20621476 91 17916568947194923699
20626108 58 18333734632351107133
20645477 70 15864653690651045680
20671657 53 18261397788620209869
21728266 224 18334851680446091891
23253445 4 15985108522410726259
23590187 138 12031778158840441122
251288 83 18272653450414377928
3086196 2 18200600198340823785
32948 21 11386368136587558392
49207404 50 17060338475111142852
5161694 15 13262692434310796008
56616090 89 18201723968249661009
59682541 52 15141223452446318371
76465 3 18333450936823394421
9882013 296 17561076991091190400

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.41
2.36
1.57
2.48
0.3
0.07
-10.72
-2.77
2.01
-0.22
-1.82
0.09
-0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.432

>  <PUBCHEM_SHAPE_VOLUME>
177.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
